Compound Detail
CHEMBL5267644
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CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(C)(=O)=O)CC3)CC2)C1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5267644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADHHOUXZPBYYSU-YOCNBXQISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
4.68
ALogP
8
HBA
1
HBD
108.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Ki 1 meas. best 9.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Menin CHEMBL1615381 | Ki | 9.98 | 9.98 | 0.1 | 1 |
| Menin/Histone-lysine N-methyltransferase MLL CHEMBL2093861 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Menin | Ki | = | 0.104 | nM | 9.98 | Affinity Biochemical interaction: (Enzymatic assay) EUB0002767a MEN1 | - |
| Menin/Histone-lysine N-methyltransferase MLL | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of Menin to MLL (unknown origin) protein-protein interaction | 34726905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34726905 | 10.1021/acs.jmedchem.1c00872 | MV4-11 | 1 |
| 34726905 | 10.1021/acs.jmedchem.1c00872 | Menin/Histone-lysine N-methyltransferase MLL | 1 |
| 34726905 | 10.1021/acs.jmedchem.1c00872 | MOLM-13 | 1 |
| - | 10.6019/CHEMBL5723035 | Menin | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine